data_UF6
# 
_chem_comp.id                                    UF6 
_chem_comp.name                                  "(2S,3S,4S,5R)-2-(hydroxymethyl)-1-{6-[3-nitro-5-(pyridin-4-yl)anilino]hexyl}piperidine-3,4,5-triol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H32 N4 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-08-18 
_chem_comp.pdbx_modified_date                    2023-02-17 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        460.523 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UF6 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        8E3P 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
UF6 N1  N1  N 0  1 N N N -36.389 -31.088 -68.725 5.920   -0.387 -0.000 N1  UF6 1  
UF6 N3  N2  N 1  1 N N N -44.751 -24.575 -63.372 -5.339  3.293  -0.690 N3  UF6 2  
UF6 C4  C1  C 0  1 N N N -34.675 -29.468 -68.366 6.887   -2.344 -1.109 C4  UF6 3  
UF6 C5  C2  C 0  1 N N N -37.178 -30.296 -68.455 4.682   -1.159 0.176  C5  UF6 4  
UF6 C6  C3  C 0  1 N N N -37.225 -30.293 -66.927 3.475   -0.238 -0.015 C6  UF6 5  
UF6 C7  C4  C 0  1 N N N -38.432 -29.615 -66.295 2.186   -1.041 0.168  C7  UF6 6  
UF6 C8  C5  C 0  1 N N N -38.385 -29.690 -64.766 0.980   -0.120 -0.022 C8  UF6 7  
UF6 C10 C6  C 0  1 N N N -40.465 -28.404 -64.027 -1.516  -0.003 -0.030 C10 UF6 8  
UF6 C13 C7  C 0  1 Y N N -44.310 -25.752 -64.084 -5.279  1.844  -0.389 C13 UF6 9  
UF6 C15 C8  C 0  1 Y N N -44.588 -27.106 -66.000 -6.393  -0.238 0.057  C15 UF6 10 
UF6 C17 C9  C 0  1 Y N N -45.062 -28.086 -68.276 -8.894  -0.393 0.109  C17 UF6 11 
UF6 C20 C10 C 0  1 Y N N -46.413 -26.362 -67.456 -7.613  -2.377 0.527  C20 UF6 12 
UF6 C21 C11 C 0  1 Y N N -43.584 -27.950 -65.582 -5.159  -0.870 0.185  C21 UF6 13 
UF6 C22 C12 C 0  1 N N N -36.846 -32.178 -69.516 6.057   0.633  1.047  C22 UF6 14 
UF6 C1  C13 C 0  1 N N S -34.580 -32.631 -70.187 8.530   0.631  0.700  C1  UF6 15 
UF6 C11 C14 C 0  1 Y N N -42.937 -27.684 -64.396 -3.990  -0.142 0.019  C11 UF6 16 
UF6 C12 C15 C 0  1 Y N N -43.317 -26.599 -63.639 -4.054  1.217  -0.263 C12 UF6 17 
UF6 C14 C16 C 0  1 Y N N -44.938 -26.019 -65.263 -6.446  1.125  -0.231 C14 UF6 18 
UF6 C16 C17 C 0  1 Y N N -45.372 -27.220 -67.284 -7.647  -1.011 0.233  C16 UF6 19 
UF6 C18 C18 C 0  1 Y N N -45.845 -28.056 -69.400 -10.036 -1.148 0.285  C18 UF6 20 
UF6 C19 C19 C 0  1 Y N N -47.152 -26.384 -68.605 -8.803  -3.055 0.693  C19 UF6 21 
UF6 C2  C20 C 0  1 N N S -34.276 -31.818 -69.089 8.341   -0.453 -0.365 C2  UF6 22 
UF6 C23 C21 C 0  1 N N R -35.784 -33.212 -69.734 7.277   1.509  0.751  C23 UF6 23 
UF6 C3  C22 C 0  1 N N S -35.111 -30.533 -69.173 7.091   -1.272 -0.036 C3  UF6 24 
UF6 C9  C23 C 0  1 N N N -39.759 -29.771 -64.112 -0.309  -0.924 0.161  C9  UF6 25 
UF6 N2  N3  N 0  1 N N N -41.896 -28.585 -63.902 -2.750  -0.772 0.146  N2  UF6 26 
UF6 N4  N4  N 0  1 Y N N -46.838 -27.227 -69.541 -9.960  -2.434 0.568  N4  UF6 27 
UF6 O1  O1  O 0  1 N N N -33.545 -33.643 -70.485 9.663   1.435  0.367  O1  UF6 28 
UF6 O2  O2  O 0  1 N N N -32.943 -31.615 -68.951 9.483   -1.311 -0.380 O2  UF6 29 
UF6 O3  O3  O 0  1 N N N -35.204 -28.414 -69.060 6.803   -1.722 -2.394 O3  UF6 30 
UF6 O4  O4  O 0  1 N N N -43.854 -23.856 -62.605 -4.310  3.930  -0.825 O4  UF6 31 
UF6 O5  O5  O -1 1 N N N -46.080 -24.166 -63.464 -6.418  3.847  -0.802 O5  UF6 32 
UF6 O6  O6  O 0  1 N N N -36.206 -34.213 -70.682 7.422   2.488  1.781  O6  UF6 33 
UF6 H2  H2  H 0  1 N N N -35.085 -29.533 -67.347 7.728   -3.037 -1.095 H2  UF6 34 
UF6 H3  H3  H 0  1 N N N -33.577 -29.415 -68.317 5.964   -2.888 -0.908 H3  UF6 35 
UF6 H4  H4  H 0  1 N N N -36.880 -29.308 -68.835 4.647   -1.961 -0.561 H4  UF6 36 
UF6 H5  H5  H 0  1 N N N -38.159 -30.569 -68.872 4.659   -1.585 1.179  H5  UF6 37 
UF6 H6  H6  H 0  1 N N N -37.212 -31.340 -66.588 3.511   0.565  0.722  H6  UF6 38 
UF6 H7  H7  H 0  1 N N N -36.323 -29.779 -66.564 3.498   0.189  -1.018 H7  UF6 39 
UF6 H8  H8  H 0  1 N N N -38.448 -28.558 -66.600 2.151   -1.844 -0.568 H8  UF6 40 
UF6 H9  H9  H 0  1 N N N -39.347 -30.113 -66.649 2.163   -1.468 1.171  H9  UF6 41 
UF6 H10 H10 H 0  1 N N N -37.811 -30.584 -64.480 1.015   0.682  0.715  H10 UF6 42 
UF6 H11 H11 H 0  1 N N N -37.874 -28.791 -64.390 1.003   0.306  -1.025 H11 UF6 43 
UF6 H12 H12 H 0  1 N N N -40.090 -27.856 -63.150 -1.480  0.800  0.707  H12 UF6 44 
UF6 H13 H13 H 0  1 N N N -40.250 -27.827 -64.939 -1.493  0.423  -1.032 H13 UF6 45 
UF6 H14 H14 H 0  1 N N N -44.233 -28.772 -68.186 -8.964  0.661  -0.118 H14 UF6 46 
UF6 H15 H15 H 0  1 N N N -46.658 -25.656 -66.676 -6.669  -2.891 0.631  H15 UF6 47 
UF6 H16 H16 H 0  1 N N N -43.308 -28.809 -66.176 -5.113  -1.926 0.408  H16 UF6 48 
UF6 H17 H17 H 0  1 N N N -37.170 -31.793 -70.494 5.161   1.253  1.070  H17 UF6 49 
UF6 H18 H18 H 0  1 N N N -37.699 -32.650 -69.007 6.187   0.146  2.014  H18 UF6 50 
UF6 H19 H19 H 0  1 N N N -34.763 -32.019 -71.083 8.686   0.163  1.672  H19 UF6 51 
UF6 H20 H20 H 0  1 N N N -42.835 -26.410 -62.691 -3.143  1.786  -0.383 H20 UF6 52 
UF6 H21 H21 H 0  1 N N N -45.720 -25.362 -65.615 -7.402  1.619  -0.331 H21 UF6 53 
UF6 H22 H22 H 0  1 N N N -45.629 -28.748 -70.201 -11.004 -0.679 0.191  H22 UF6 54 
UF6 H23 H23 H 0  1 N N N -47.986 -25.709 -68.733 -8.787  -4.111 0.920  H23 UF6 55 
UF6 H24 H24 H 0  1 N N N -34.630 -32.342 -68.189 8.224   0.014  -1.343 H24 UF6 56 
UF6 H25 H25 H 0  1 N N N -35.597 -33.706 -68.769 7.142   2.007  -0.209 H25 UF6 57 
UF6 H26 H26 H 0  1 N N N -35.185 -30.222 -70.225 7.215   -1.750 0.935  H26 UF6 58 
UF6 H27 H27 H 0  1 N N N -40.388 -30.455 -64.701 -0.345  -1.726 -0.576 H27 UF6 59 
UF6 H28 H28 H 0  1 N N N -39.640 -30.168 -63.093 -0.332  -1.350 1.164  H28 UF6 60 
UF6 H29 H29 H 0  1 N N N -42.063 -28.659 -62.919 -2.706  -1.719 0.350  H29 UF6 61 
UF6 H30 H30 H 0  1 N N N -32.755 -33.210 -70.785 9.839   2.146  0.998  H30 UF6 62 
UF6 H31 H31 H 0  1 N N N -32.783 -31.060 -68.197 10.314  -0.857 -0.580 H31 UF6 63 
UF6 H32 H32 H 0  1 N N N -34.984 -27.602 -68.619 6.674   -2.343 -3.123 H32 UF6 64 
UF6 H33 H33 H 0  1 N N N -37.016 -34.610 -70.385 6.663   3.081  1.870  H33 UF6 65 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
UF6 O6  C23 SING N N 1  
UF6 O1  C1  SING N N 2  
UF6 C1  C23 SING N N 3  
UF6 C1  C2  SING N N 4  
UF6 C23 C22 SING N N 5  
UF6 N4  C18 DOUB Y N 6  
UF6 N4  C19 SING Y N 7  
UF6 C22 N1  SING N N 8  
UF6 C18 C17 SING Y N 9  
UF6 C3  C2  SING N N 10 
UF6 C3  N1  SING N N 11 
UF6 C3  C4  SING N N 12 
UF6 C2  O2  SING N N 13 
UF6 O3  C4  SING N N 14 
UF6 N1  C5  SING N N 15 
UF6 C19 C20 DOUB Y N 16 
UF6 C5  C6  SING N N 17 
UF6 C17 C16 DOUB Y N 18 
UF6 C20 C16 SING Y N 19 
UF6 C16 C15 SING N N 20 
UF6 C6  C7  SING N N 21 
UF6 C7  C8  SING N N 22 
UF6 C15 C21 DOUB Y N 23 
UF6 C15 C14 SING Y N 24 
UF6 C21 C11 SING Y N 25 
UF6 C14 C13 DOUB Y N 26 
UF6 C8  C9  SING N N 27 
UF6 C11 N2  SING N N 28 
UF6 C11 C12 DOUB Y N 29 
UF6 C9  C10 SING N N 30 
UF6 C13 C12 SING Y N 31 
UF6 C13 N3  SING N N 32 
UF6 C10 N2  SING N N 33 
UF6 O5  N3  SING N N 34 
UF6 N3  O4  DOUB N N 35 
UF6 C4  H2  SING N N 36 
UF6 C4  H3  SING N N 37 
UF6 C5  H4  SING N N 38 
UF6 C5  H5  SING N N 39 
UF6 C6  H6  SING N N 40 
UF6 C6  H7  SING N N 41 
UF6 C7  H8  SING N N 42 
UF6 C7  H9  SING N N 43 
UF6 C8  H10 SING N N 44 
UF6 C8  H11 SING N N 45 
UF6 C10 H12 SING N N 46 
UF6 C10 H13 SING N N 47 
UF6 C17 H14 SING N N 48 
UF6 C20 H15 SING N N 49 
UF6 C21 H16 SING N N 50 
UF6 C22 H17 SING N N 51 
UF6 C22 H18 SING N N 52 
UF6 C1  H19 SING N N 53 
UF6 C12 H20 SING N N 54 
UF6 C14 H21 SING N N 55 
UF6 C18 H22 SING N N 56 
UF6 C19 H23 SING N N 57 
UF6 C2  H24 SING N N 58 
UF6 C23 H25 SING N N 59 
UF6 C3  H26 SING N N 60 
UF6 C9  H27 SING N N 61 
UF6 C9  H28 SING N N 62 
UF6 N2  H29 SING N N 63 
UF6 O1  H30 SING N N 64 
UF6 O2  H31 SING N N 65 
UF6 O3  H32 SING N N 66 
UF6 O6  H33 SING N N 67 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
UF6 SMILES           ACDLabs              12.01 "[O-][N+](=O)c1cc(cc(c1)NCCCCCCN1CC(O)C(O)C(O)C1CO)c1ccncc1"                                                                                                                                     
UF6 InChI            InChI                1.06  "InChI=1S/C23H32N4O6/c28-15-20-22(30)23(31)21(29)14-26(20)10-4-2-1-3-7-25-18-11-17(12-19(13-18)27(32)33)16-5-8-24-9-6-16/h5-6,8-9,11-13,20-23,25,28-31H,1-4,7,10,14-15H2/t20-,21+,22-,23-/m0/s1" 
UF6 InChIKey         InChI                1.06  MVGXUAWNTZOMGP-BJESRGMDSA-N                                                                                                                                                                      
UF6 SMILES_CANONICAL CACTVS               3.385 "OC[C@H]1[C@H](O)[C@@H](O)[C@H](O)CN1CCCCCCNc2cc(cc(c2)[N+]([O-])=O)c3ccncc3"                                                                                                                    
UF6 SMILES           CACTVS               3.385 "OC[CH]1[CH](O)[CH](O)[CH](O)CN1CCCCCCNc2cc(cc(c2)[N+]([O-])=O)c3ccncc3"                                                                                                                         
UF6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cnccc1c2cc(cc(c2)[N+](=O)[O-])NCCCCCCN3C[C@H]([C@@H]([C@H]([C@@H]3CO)O)O)O"                                                                                                                   
UF6 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cnccc1c2cc(cc(c2)[N+](=O)[O-])NCCCCCCN3CC(C(C(C3CO)O)O)O"                                                                                                                                     
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
UF6 "SYSTEMATIC NAME" ACDLabs              12.01 "(2S,3S,4S,5R)-2-(hydroxymethyl)-1-{6-[3-nitro-5-(pyridin-4-yl)anilino]hexyl}piperidine-3,4,5-triol"                  
UF6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S},3~{S},4~{S},5~{R})-2-(hydroxymethyl)-1-[6-[(3-nitro-5-pyridin-4-yl-phenyl)amino]hexyl]piperidine-3,4,5-triol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
UF6 "Create component" 2022-08-18 RCSB 
UF6 "Modify charge"    2022-08-18 RCSB 
UF6 "Initial release"  2023-02-22 RCSB 
# 
